ChemSpider 2D Image | N'-(3-Chlorobenzoyl)naphtho[2,1-b]furan-2-carbohydrazide | C20H13ClN2O3

N'-(3-Chlorobenzoyl)naphtho[2,1-b]furan-2-carbohydrazide

  • Molecular FormulaC20H13ClN2O3
  • Average mass364.782 Da
  • Monoisotopic mass364.061462 Da
  • ChemSpider ID3755175

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N'-(3-Chlorbenzoyl)naphtho[2,1-b]furan-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-(3-Chlorobenzoyl)naphtho[2,1-b]furan-2-carbohydrazide [ACD/IUPAC Name]
N'-(3-Chlorobenzoyl)naphto[2,1-b]furane-2-carbohydrazide [French] [ACD/IUPAC Name]
Naphtho[2,1-b]furan-2-carboxylic acid, 2-(3-chlorobenzoyl)hydrazide [ACD/Index Name]
3-chloro-N'-{naphtho[2,1-b]furan-2-carbonyl}benzohydrazide
478259-75-5 [RN]
MFCD02571400 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_004773 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 653.8±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.2±30.4 °C
    Index of Refraction: 1.704
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 287.17
    ACD/KOC (pH 5.5): 2000.49
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.14
    ACD/KOC (pH 7.4): 1993.29
    Polar Surface Area: 71 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 261.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.07754
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9104 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.758E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -11.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3915
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.1561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6495
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6159
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 15.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  1.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0477 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.522E+004
      Log Koc:  4.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.639 (BCF = 435.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+010  hours   (7.028E+008 days)
    Half-Life from Model Lake :  1.84E+011  hours   (7.667E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0288          15.1         1000       
   Water     8.37            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  5.68            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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